GENERAL INFO

Title: /15H2O/15-agua/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496814
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.17184450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9681 -2.5516 -0.6378 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3572 -98.4130 -102.8381 3.3416 4.4935 -2.4489

JOB |

Energies

Energy Value Units
SCF Done: -1147.17184450 Eh
Zero-point correction 0.385859 Eh
Thermal correction to Energy 0.420209 Eh
Thermal correction to Enthalpy 0.421153 Eh
Thermal correction to Gibbs Free Energy 0.322016 Eh
Sum of electronic and zero-point Energies -1146.785986 Eh
Sum of electronic and thermal Energies -1146.751636 Eh
Sum of electronic and thermal Enthalpies -1146.750692 Eh
Sum of electronic and thermal Free Energies -1146.849829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9681 -2.5516 -0.6378 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3572 -98.4130 -102.8381 3.3416 4.4935 -2.4489

JOB |

Energies

Energy Value Units
SCF Done: -1147.17184450 Eh

Energy Value Units
HF -1147.1718445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9681 -2.5516 -0.6378 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3572 -98.4130 -102.8381 3.3416 4.4935 -2.4489

JOB |

Energies

Energy Value Units
SCF Done: -1147.17184450 Eh

Energy Value Units
HF -1147.1718445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9681 -2.5516 -0.6378 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3572 -98.4130 -102.8381 3.3416 4.4935 -2.4489

JOB |

Energies

Energy Value Units
SCF Done: -1147.21661834 Eh

Energy Value Units
HF -1147.2166183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8872 -2.3821 -0.5890 2.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8383 -97.1113 -101.7220 3.2302 4.2786 -2.2861

Report data Creative Commons License
This HTML file Creative Commons License